mirror of
https://github.com/triqs/dft_tools
synced 2024-10-31 11:13:46 +01:00
read wannier centres and symmetry kpath from w90 (#253)
This PR/ commit adds two new features to the w90 converter stored to the h5 archive: 1. Centres of Wannier functions: This can be obtained using the `read_wannier90_centres()` function. This would also be useful if one wants to shift Wannier centres back to the home unit cells on-the-fly in `dft_tool`. 2. High-symmetry k-path for band structure: This can be obtained using the `read_wannier90_symm_kpath()` function. changes: * read wannier centres and symmetry kpath from w90 * [fix] w90convert test after fix for kpt_basis stor --------- Co-authored-by: Alexander Hampel <ahampel@flatironinstitute.org>
This commit is contained in:
Chia-Nan Yeh
GitHub
parent
a87276b6c4
commit
b8a667b3a1
@ -166,8 +166,15 @@ class Wannier90Converter(ConverterTools):
|
||||
# Second, let's read the file containing the Hamiltonian in WF basis
|
||||
# produced by Wannier90
|
||||
(wannier_hr, u_total, ks_eigenvals, r_vector, r_degeneracy, n_wannier, n_bands,
|
||||
k_mesh_from_umat) = read_all_wannier90_data(n_spin_blocks, dim_corr_shells, self.w90_seed,
|
||||
self.add_lambda, self.bloch_basis)
|
||||
k_mesh_from_umat, wan_centres) = read_all_wannier90_data(n_spin_blocks, dim_corr_shells,
|
||||
self.w90_seed, self.add_lambda,
|
||||
self.bloch_basis)
|
||||
|
||||
# Read high-symmetry k-path from _band.kpt
|
||||
w90_kpath_results = None
|
||||
if mpi.is_master_node():
|
||||
w90_kpath_results = read_wannier90_symm_kpath(self.w90_seed)
|
||||
symm_kpath_info = mpi.bcast(w90_kpath_results)
|
||||
|
||||
# Builds kmesh or uses kmesh from _u.mat
|
||||
if self.bloch_basis:
|
||||
@ -315,8 +322,10 @@ class Wannier90Converter(ConverterTools):
|
||||
'symm_op', 'n_shells', 'shells', 'n_corr_shells', 'corr_shells', 'use_rotations', 'rot_mat',
|
||||
'rot_mat_time_inv', 'n_reps', 'dim_reps', 'T', 'n_orbitals', 'proj_mat', 'bz_weights', 'hopping',
|
||||
'n_inequiv_shells', 'corr_to_inequiv', 'inequiv_to_corr', 'kpt_weights', 'kpts', 'dft_code']
|
||||
if wan_centres is not None:
|
||||
things_to_save.append('wan_centres')
|
||||
if self.bloch_basis:
|
||||
np.append(things_to_save, 'kpt_basis')
|
||||
things_to_save.append('kpt_basis')
|
||||
for it in things_to_save:
|
||||
archive[self.dft_subgrp][it] = locals()[it]
|
||||
|
||||
@ -324,6 +333,12 @@ class Wannier90Converter(ConverterTools):
|
||||
if self.misc_subgrp not in archive:
|
||||
archive.create_group(self.misc_subgrp)
|
||||
archive[self.misc_subgrp]['dft_fermi_energy'] = fermi_energy
|
||||
if symm_kpath_info is not None:
|
||||
archive[self.misc_subgrp].create_group('symm_kpath')
|
||||
kpath_grp = archive[self.misc_subgrp]['symm_kpath']
|
||||
kpath_grp['kpts'] = symm_kpath_info[0]
|
||||
kpath_grp['labels'] = symm_kpath_info[1]
|
||||
kpath_grp['label_idx'] = symm_kpath_info[2]
|
||||
if self.bloch_basis:
|
||||
archive[self.misc_subgrp]['dft_fermi_weights'] = f_weights
|
||||
archive[self.misc_subgrp]['band_window'] = band_window+1 # Change to 1-based index
|
||||
@ -620,7 +635,7 @@ def read_wannier90_blochbasis_data(wannier_seed, n_wannier_spin):
|
||||
assert ks_eigenvals_spin.shape[1] == num_ks_bands, '.eig and u_dis.mat data inconsistent'
|
||||
|
||||
if disentangle:
|
||||
# In case the disentanglement window is not set by the user, change manually both limits to
|
||||
# In case the disentanglement window is not set by the user, change manually both limits to
|
||||
# larger window to avoid possible counting error in next line
|
||||
dis_tol = 1e-5
|
||||
shift_dis_down = np.any(np.isclose(np.min(ks_eigenvals_spin, axis=1), dis_window_min, atol=dis_tol, rtol=0.) == True)
|
||||
@ -665,6 +680,59 @@ def read_wannier90_blochbasis_data(wannier_seed, n_wannier_spin):
|
||||
return u_mat_spin, udis_mat_spin, ks_eigenvals_spin, k_mesh
|
||||
|
||||
|
||||
def read_wannier90_centres(wannier_seed):
|
||||
centres_filename = wannier_seed + '_centres.xyz'
|
||||
if not os.path.isfile(centres_filename):
|
||||
mpi.report(f'Wannier centres file, {centres_filename}, does not exist. Please set: '
|
||||
'write_xyz = true, translate_home_cell = false if you want to use the centres.')
|
||||
return None
|
||||
else:
|
||||
mpi.report(f'Wannier centres read from file: {centres_filename}')
|
||||
|
||||
centres = []
|
||||
with open(centres_filename, 'r') as c_file:
|
||||
c_data = c_file.readlines()
|
||||
mpi.report('Reading {}: {}'.format(centres_filename, c_data[1].strip()))
|
||||
for l in c_data:
|
||||
if l[0] == 'X':
|
||||
x = np.asarray(l.split())
|
||||
R = x[1:].astype(float)
|
||||
centres.append(R)
|
||||
centres = np.asarray(centres)
|
||||
|
||||
return centres
|
||||
|
||||
|
||||
def read_wannier90_symm_kpath(wannier_seed):
|
||||
kpath_filename = wannier_seed + '_band.kpt'
|
||||
label_filename = wannier_seed + '_band.labelinfo.dat'
|
||||
if not os.path.isfile(kpath_filename) or not os.path.isfile(label_filename):
|
||||
return None
|
||||
|
||||
labels = ''
|
||||
label_idx = []
|
||||
with open(label_filename, 'r') as label_file:
|
||||
label_data = label_file.readlines()
|
||||
for line in label_data:
|
||||
l, idx = line.split()[:2]
|
||||
labels += l
|
||||
label_idx.append(int(idx))
|
||||
label_idx = np.asarray(label_idx)
|
||||
|
||||
kpts_interpolate = []
|
||||
with open(kpath_filename, 'r') as path_file:
|
||||
linelist = path_file.readlines()
|
||||
mpi.report('Reading {}: high-symmetry path \'{}\' for '
|
||||
'band structure'.format(kpath_filename, labels))
|
||||
for line in linelist[1:]:
|
||||
x = np.asarray(line.split()[:-1])
|
||||
x = x.astype(float)
|
||||
kpts_interpolate.append(x)
|
||||
kpts_interpolate = np.asarray(kpts_interpolate)
|
||||
|
||||
return kpts_interpolate, labels, label_idx
|
||||
|
||||
|
||||
def read_all_wannier90_data(n_spin_blocks, dim_corr_shells, w90_seed, add_lambda, bloch_basis):
|
||||
"""
|
||||
Reads in all the wannier90 data using the functions read_wannier90_hr_data
|
||||
@ -690,9 +758,12 @@ def read_all_wannier90_data(n_spin_blocks, dim_corr_shells, w90_seed, add_lambda
|
||||
Number of bands
|
||||
k_mesh_from_umat : np.ndarray[n_k, 3] of float
|
||||
The k points as used in wannier for consistency. None if not bloch_basis
|
||||
centres: np.ndarray[n_spin_blocks, 3, 3] of float or None
|
||||
Centres of wannier functions
|
||||
"""
|
||||
spin_w90name = ['_up', '_down']
|
||||
wannier_hr = []
|
||||
centres = []
|
||||
if bloch_basis:
|
||||
u_mat = []
|
||||
udis_mat = []
|
||||
@ -721,6 +792,11 @@ def read_all_wannier90_data(n_spin_blocks, dim_corr_shells, w90_seed, add_lambda
|
||||
# U matrices, U(dis) matrices, band energies, k_mesh of U matrices
|
||||
u_mat_spin, udis_mat_spin, ks_eigenvals_spin, k_mesh_from_umat = mpi.bcast(w90_results)
|
||||
|
||||
w90_centres_results = None
|
||||
if mpi.is_master_node():
|
||||
w90_centres_results = read_wannier90_centres(file_seed)
|
||||
centres_spin = mpi.bcast(w90_centres_results)
|
||||
|
||||
mpi.report('\n... done: {} R vectors, {} WFs found'.format(n_r_spin, n_wannier_spin))
|
||||
|
||||
if add_lambda:
|
||||
@ -763,6 +839,7 @@ def read_all_wannier90_data(n_spin_blocks, dim_corr_shells, w90_seed, add_lambda
|
||||
assert np.all(r_degeneracy_spin == r_degeneracy), 'R vec. degeneracy different between spin components'
|
||||
|
||||
wannier_hr.append(wannier_hr_spin)
|
||||
centres.append(centres_spin)
|
||||
if bloch_basis:
|
||||
u_mat.append(u_mat_spin)
|
||||
udis_mat.append(udis_mat_spin)
|
||||
@ -777,9 +854,10 @@ def read_all_wannier90_data(n_spin_blocks, dim_corr_shells, w90_seed, add_lambda
|
||||
ks_eigenvals = None
|
||||
k_mesh_from_umat = None
|
||||
wannier_hr = np.array(wannier_hr)
|
||||
centres = np.array(centres) if centres[0] is not None else None
|
||||
|
||||
return (wannier_hr, u_total, ks_eigenvals, r_vector, r_degeneracy,
|
||||
n_wannier, n_bands, k_mesh_from_umat)
|
||||
n_wannier, n_bands, k_mesh_from_umat, centres)
|
||||
|
||||
|
||||
def build_kmesh(kmesh_size, kmesh_mode=0):
|
||||
|
||||
343
test/python/w90_convert/SrVO3_col_band.kpt
Normal file
343
test/python/w90_convert/SrVO3_col_band.kpt
Normal file
@ -0,0 +1,343 @@
|
||||
342
|
||||
0.000000 0.000000 0.000000 1.0
|
||||
0.005000 0.000000 0.000000 1.0
|
||||
0.010000 0.000000 0.000000 1.0
|
||||
0.015000 0.000000 0.000000 1.0
|
||||
0.020000 0.000000 0.000000 1.0
|
||||
0.025000 0.000000 0.000000 1.0
|
||||
0.030000 0.000000 0.000000 1.0
|
||||
0.035000 0.000000 0.000000 1.0
|
||||
0.040000 0.000000 0.000000 1.0
|
||||
0.045000 0.000000 0.000000 1.0
|
||||
0.050000 0.000000 0.000000 1.0
|
||||
0.055000 0.000000 0.000000 1.0
|
||||
0.060000 0.000000 0.000000 1.0
|
||||
0.065000 0.000000 0.000000 1.0
|
||||
0.070000 0.000000 0.000000 1.0
|
||||
0.075000 0.000000 0.000000 1.0
|
||||
0.080000 0.000000 0.000000 1.0
|
||||
0.085000 0.000000 0.000000 1.0
|
||||
0.090000 0.000000 0.000000 1.0
|
||||
0.095000 0.000000 0.000000 1.0
|
||||
0.100000 0.000000 0.000000 1.0
|
||||
0.105000 0.000000 0.000000 1.0
|
||||
0.110000 0.000000 0.000000 1.0
|
||||
0.115000 0.000000 0.000000 1.0
|
||||
0.120000 0.000000 0.000000 1.0
|
||||
0.125000 0.000000 0.000000 1.0
|
||||
0.130000 0.000000 0.000000 1.0
|
||||
0.135000 0.000000 0.000000 1.0
|
||||
0.140000 0.000000 0.000000 1.0
|
||||
0.145000 0.000000 0.000000 1.0
|
||||
0.150000 0.000000 0.000000 1.0
|
||||
0.155000 0.000000 0.000000 1.0
|
||||
0.160000 0.000000 0.000000 1.0
|
||||
0.165000 0.000000 0.000000 1.0
|
||||
0.170000 0.000000 0.000000 1.0
|
||||
0.175000 0.000000 0.000000 1.0
|
||||
0.180000 0.000000 0.000000 1.0
|
||||
0.185000 0.000000 0.000000 1.0
|
||||
0.190000 0.000000 0.000000 1.0
|
||||
0.195000 0.000000 0.000000 1.0
|
||||
0.200000 0.000000 0.000000 1.0
|
||||
0.205000 0.000000 0.000000 1.0
|
||||
0.210000 0.000000 0.000000 1.0
|
||||
0.215000 0.000000 0.000000 1.0
|
||||
0.220000 0.000000 0.000000 1.0
|
||||
0.225000 0.000000 0.000000 1.0
|
||||
0.230000 0.000000 0.000000 1.0
|
||||
0.235000 0.000000 0.000000 1.0
|
||||
0.240000 0.000000 0.000000 1.0
|
||||
0.245000 0.000000 0.000000 1.0
|
||||
0.250000 0.000000 0.000000 1.0
|
||||
0.255000 0.000000 0.000000 1.0
|
||||
0.260000 0.000000 0.000000 1.0
|
||||
0.265000 0.000000 0.000000 1.0
|
||||
0.270000 0.000000 0.000000 1.0
|
||||
0.275000 0.000000 0.000000 1.0
|
||||
0.280000 0.000000 0.000000 1.0
|
||||
0.285000 0.000000 0.000000 1.0
|
||||
0.290000 0.000000 0.000000 1.0
|
||||
0.295000 0.000000 0.000000 1.0
|
||||
0.300000 0.000000 0.000000 1.0
|
||||
0.305000 0.000000 0.000000 1.0
|
||||
0.310000 0.000000 0.000000 1.0
|
||||
0.315000 0.000000 0.000000 1.0
|
||||
0.320000 0.000000 0.000000 1.0
|
||||
0.325000 0.000000 0.000000 1.0
|
||||
0.330000 0.000000 0.000000 1.0
|
||||
0.335000 0.000000 0.000000 1.0
|
||||
0.340000 0.000000 0.000000 1.0
|
||||
0.345000 0.000000 0.000000 1.0
|
||||
0.350000 0.000000 0.000000 1.0
|
||||
0.355000 0.000000 0.000000 1.0
|
||||
0.360000 0.000000 0.000000 1.0
|
||||
0.365000 0.000000 0.000000 1.0
|
||||
0.370000 0.000000 0.000000 1.0
|
||||
0.375000 0.000000 0.000000 1.0
|
||||
0.380000 0.000000 0.000000 1.0
|
||||
0.385000 0.000000 0.000000 1.0
|
||||
0.390000 0.000000 0.000000 1.0
|
||||
0.395000 0.000000 0.000000 1.0
|
||||
0.400000 0.000000 0.000000 1.0
|
||||
0.405000 0.000000 0.000000 1.0
|
||||
0.410000 0.000000 0.000000 1.0
|
||||
0.415000 0.000000 0.000000 1.0
|
||||
0.420000 0.000000 0.000000 1.0
|
||||
0.425000 0.000000 0.000000 1.0
|
||||
0.430000 0.000000 0.000000 1.0
|
||||
0.435000 0.000000 0.000000 1.0
|
||||
0.440000 0.000000 0.000000 1.0
|
||||
0.445000 0.000000 0.000000 1.0
|
||||
0.450000 0.000000 0.000000 1.0
|
||||
0.455000 0.000000 0.000000 1.0
|
||||
0.460000 0.000000 0.000000 1.0
|
||||
0.465000 0.000000 0.000000 1.0
|
||||
0.470000 0.000000 0.000000 1.0
|
||||
0.475000 0.000000 0.000000 1.0
|
||||
0.480000 0.000000 0.000000 1.0
|
||||
0.485000 0.000000 0.000000 1.0
|
||||
0.490000 0.000000 0.000000 1.0
|
||||
0.495000 0.000000 0.000000 1.0
|
||||
0.500000 0.000000 0.000000 1.0
|
||||
0.500000 0.005000 0.000000 1.0
|
||||
0.500000 0.010000 0.000000 1.0
|
||||
0.500000 0.015000 0.000000 1.0
|
||||
0.500000 0.020000 0.000000 1.0
|
||||
0.500000 0.025000 0.000000 1.0
|
||||
0.500000 0.030000 0.000000 1.0
|
||||
0.500000 0.035000 0.000000 1.0
|
||||
0.500000 0.040000 0.000000 1.0
|
||||
0.500000 0.045000 0.000000 1.0
|
||||
0.500000 0.050000 0.000000 1.0
|
||||
0.500000 0.055000 0.000000 1.0
|
||||
0.500000 0.060000 0.000000 1.0
|
||||
0.500000 0.065000 0.000000 1.0
|
||||
0.500000 0.070000 0.000000 1.0
|
||||
0.500000 0.075000 0.000000 1.0
|
||||
0.500000 0.080000 0.000000 1.0
|
||||
0.500000 0.085000 0.000000 1.0
|
||||
0.500000 0.090000 0.000000 1.0
|
||||
0.500000 0.095000 0.000000 1.0
|
||||
0.500000 0.100000 0.000000 1.0
|
||||
0.500000 0.105000 0.000000 1.0
|
||||
0.500000 0.110000 0.000000 1.0
|
||||
0.500000 0.115000 0.000000 1.0
|
||||
0.500000 0.120000 0.000000 1.0
|
||||
0.500000 0.125000 0.000000 1.0
|
||||
0.500000 0.130000 0.000000 1.0
|
||||
0.500000 0.135000 0.000000 1.0
|
||||
0.500000 0.140000 0.000000 1.0
|
||||
0.500000 0.145000 0.000000 1.0
|
||||
0.500000 0.150000 0.000000 1.0
|
||||
0.500000 0.155000 0.000000 1.0
|
||||
0.500000 0.160000 0.000000 1.0
|
||||
0.500000 0.165000 0.000000 1.0
|
||||
0.500000 0.170000 0.000000 1.0
|
||||
0.500000 0.175000 0.000000 1.0
|
||||
0.500000 0.180000 0.000000 1.0
|
||||
0.500000 0.185000 0.000000 1.0
|
||||
0.500000 0.190000 0.000000 1.0
|
||||
0.500000 0.195000 0.000000 1.0
|
||||
0.500000 0.200000 0.000000 1.0
|
||||
0.500000 0.205000 0.000000 1.0
|
||||
0.500000 0.210000 0.000000 1.0
|
||||
0.500000 0.215000 0.000000 1.0
|
||||
0.500000 0.220000 0.000000 1.0
|
||||
0.500000 0.225000 0.000000 1.0
|
||||
0.500000 0.230000 0.000000 1.0
|
||||
0.500000 0.235000 0.000000 1.0
|
||||
0.500000 0.240000 0.000000 1.0
|
||||
0.500000 0.245000 0.000000 1.0
|
||||
0.500000 0.250000 0.000000 1.0
|
||||
0.500000 0.255000 0.000000 1.0
|
||||
0.500000 0.260000 0.000000 1.0
|
||||
0.500000 0.265000 0.000000 1.0
|
||||
0.500000 0.270000 0.000000 1.0
|
||||
0.500000 0.275000 0.000000 1.0
|
||||
0.500000 0.280000 0.000000 1.0
|
||||
0.500000 0.285000 0.000000 1.0
|
||||
0.500000 0.290000 0.000000 1.0
|
||||
0.500000 0.295000 0.000000 1.0
|
||||
0.500000 0.300000 0.000000 1.0
|
||||
0.500000 0.305000 0.000000 1.0
|
||||
0.500000 0.310000 0.000000 1.0
|
||||
0.500000 0.315000 0.000000 1.0
|
||||
0.500000 0.320000 0.000000 1.0
|
||||
0.500000 0.325000 0.000000 1.0
|
||||
0.500000 0.330000 0.000000 1.0
|
||||
0.500000 0.335000 0.000000 1.0
|
||||
0.500000 0.340000 0.000000 1.0
|
||||
0.500000 0.345000 0.000000 1.0
|
||||
0.500000 0.350000 0.000000 1.0
|
||||
0.500000 0.355000 0.000000 1.0
|
||||
0.500000 0.360000 0.000000 1.0
|
||||
0.500000 0.365000 0.000000 1.0
|
||||
0.500000 0.370000 0.000000 1.0
|
||||
0.500000 0.375000 0.000000 1.0
|
||||
0.500000 0.380000 0.000000 1.0
|
||||
0.500000 0.385000 0.000000 1.0
|
||||
0.500000 0.390000 0.000000 1.0
|
||||
0.500000 0.395000 0.000000 1.0
|
||||
0.500000 0.400000 0.000000 1.0
|
||||
0.500000 0.405000 0.000000 1.0
|
||||
0.500000 0.410000 0.000000 1.0
|
||||
0.500000 0.415000 0.000000 1.0
|
||||
0.500000 0.420000 0.000000 1.0
|
||||
0.500000 0.425000 0.000000 1.0
|
||||
0.500000 0.430000 0.000000 1.0
|
||||
0.500000 0.435000 0.000000 1.0
|
||||
0.500000 0.440000 0.000000 1.0
|
||||
0.500000 0.445000 0.000000 1.0
|
||||
0.500000 0.450000 0.000000 1.0
|
||||
0.500000 0.455000 0.000000 1.0
|
||||
0.500000 0.460000 0.000000 1.0
|
||||
0.500000 0.465000 0.000000 1.0
|
||||
0.500000 0.470000 0.000000 1.0
|
||||
0.500000 0.475000 0.000000 1.0
|
||||
0.500000 0.480000 0.000000 1.0
|
||||
0.500000 0.485000 0.000000 1.0
|
||||
0.500000 0.490000 0.000000 1.0
|
||||
0.500000 0.495000 0.000000 1.0
|
||||
0.500000 0.500000 0.000000 1.0
|
||||
0.496454 0.496454 0.000000 1.0
|
||||
0.492908 0.492908 0.000000 1.0
|
||||
0.489362 0.489362 0.000000 1.0
|
||||
0.485816 0.485816 0.000000 1.0
|
||||
0.482270 0.482270 0.000000 1.0
|
||||
0.478723 0.478723 0.000000 1.0
|
||||
0.475177 0.475177 0.000000 1.0
|
||||
0.471631 0.471631 0.000000 1.0
|
||||
0.468085 0.468085 0.000000 1.0
|
||||
0.464539 0.464539 0.000000 1.0
|
||||
0.460993 0.460993 0.000000 1.0
|
||||
0.457447 0.457447 0.000000 1.0
|
||||
0.453901 0.453901 0.000000 1.0
|
||||
0.450355 0.450355 0.000000 1.0
|
||||
0.446809 0.446809 0.000000 1.0
|
||||
0.443262 0.443262 0.000000 1.0
|
||||
0.439716 0.439716 0.000000 1.0
|
||||
0.436170 0.436170 0.000000 1.0
|
||||
0.432624 0.432624 0.000000 1.0
|
||||
0.429078 0.429078 0.000000 1.0
|
||||
0.425532 0.425532 0.000000 1.0
|
||||
0.421986 0.421986 0.000000 1.0
|
||||
0.418440 0.418440 0.000000 1.0
|
||||
0.414894 0.414894 0.000000 1.0
|
||||
0.411348 0.411348 0.000000 1.0
|
||||
0.407801 0.407801 0.000000 1.0
|
||||
0.404255 0.404255 0.000000 1.0
|
||||
0.400709 0.400709 0.000000 1.0
|
||||
0.397163 0.397163 0.000000 1.0
|
||||
0.393617 0.393617 0.000000 1.0
|
||||
0.390071 0.390071 0.000000 1.0
|
||||
0.386525 0.386525 0.000000 1.0
|
||||
0.382979 0.382979 0.000000 1.0
|
||||
0.379433 0.379433 0.000000 1.0
|
||||
0.375887 0.375887 0.000000 1.0
|
||||
0.372340 0.372340 0.000000 1.0
|
||||
0.368794 0.368794 0.000000 1.0
|
||||
0.365248 0.365248 0.000000 1.0
|
||||
0.361702 0.361702 0.000000 1.0
|
||||
0.358156 0.358156 0.000000 1.0
|
||||
0.354610 0.354610 0.000000 1.0
|
||||
0.351064 0.351064 0.000000 1.0
|
||||
0.347518 0.347518 0.000000 1.0
|
||||
0.343972 0.343972 0.000000 1.0
|
||||
0.340426 0.340426 0.000000 1.0
|
||||
0.336879 0.336879 0.000000 1.0
|
||||
0.333333 0.333333 0.000000 1.0
|
||||
0.329787 0.329787 0.000000 1.0
|
||||
0.326241 0.326241 0.000000 1.0
|
||||
0.322695 0.322695 0.000000 1.0
|
||||
0.319149 0.319149 0.000000 1.0
|
||||
0.315603 0.315603 0.000000 1.0
|
||||
0.312057 0.312057 0.000000 1.0
|
||||
0.308511 0.308511 0.000000 1.0
|
||||
0.304965 0.304965 0.000000 1.0
|
||||
0.301418 0.301418 0.000000 1.0
|
||||
0.297872 0.297872 0.000000 1.0
|
||||
0.294326 0.294326 0.000000 1.0
|
||||
0.290780 0.290780 0.000000 1.0
|
||||
0.287234 0.287234 0.000000 1.0
|
||||
0.283688 0.283688 0.000000 1.0
|
||||
0.280142 0.280142 0.000000 1.0
|
||||
0.276596 0.276596 0.000000 1.0
|
||||
0.273050 0.273050 0.000000 1.0
|
||||
0.269504 0.269504 0.000000 1.0
|
||||
0.265957 0.265957 0.000000 1.0
|
||||
0.262411 0.262411 0.000000 1.0
|
||||
0.258865 0.258865 0.000000 1.0
|
||||
0.255319 0.255319 0.000000 1.0
|
||||
0.251773 0.251773 0.000000 1.0
|
||||
0.248227 0.248227 0.000000 1.0
|
||||
0.244681 0.244681 0.000000 1.0
|
||||
0.241135 0.241135 0.000000 1.0
|
||||
0.237589 0.237589 0.000000 1.0
|
||||
0.234043 0.234043 0.000000 1.0
|
||||
0.230496 0.230496 0.000000 1.0
|
||||
0.226950 0.226950 0.000000 1.0
|
||||
0.223404 0.223404 0.000000 1.0
|
||||
0.219858 0.219858 0.000000 1.0
|
||||
0.216312 0.216312 0.000000 1.0
|
||||
0.212766 0.212766 0.000000 1.0
|
||||
0.209220 0.209220 0.000000 1.0
|
||||
0.205674 0.205674 0.000000 1.0
|
||||
0.202128 0.202128 0.000000 1.0
|
||||
0.198582 0.198582 0.000000 1.0
|
||||
0.195035 0.195035 0.000000 1.0
|
||||
0.191489 0.191489 0.000000 1.0
|
||||
0.187943 0.187943 0.000000 1.0
|
||||
0.184397 0.184397 0.000000 1.0
|
||||
0.180851 0.180851 0.000000 1.0
|
||||
0.177305 0.177305 0.000000 1.0
|
||||
0.173759 0.173759 0.000000 1.0
|
||||
0.170213 0.170213 0.000000 1.0
|
||||
0.166667 0.166667 0.000000 1.0
|
||||
0.163121 0.163121 0.000000 1.0
|
||||
0.159574 0.159574 0.000000 1.0
|
||||
0.156028 0.156028 0.000000 1.0
|
||||
0.152482 0.152482 0.000000 1.0
|
||||
0.148936 0.148936 0.000000 1.0
|
||||
0.145390 0.145390 0.000000 1.0
|
||||
0.141844 0.141844 0.000000 1.0
|
||||
0.138298 0.138298 0.000000 1.0
|
||||
0.134752 0.134752 0.000000 1.0
|
||||
0.131206 0.131206 0.000000 1.0
|
||||
0.127660 0.127660 0.000000 1.0
|
||||
0.124113 0.124113 0.000000 1.0
|
||||
0.120567 0.120567 0.000000 1.0
|
||||
0.117021 0.117021 0.000000 1.0
|
||||
0.113475 0.113475 0.000000 1.0
|
||||
0.109929 0.109929 0.000000 1.0
|
||||
0.106383 0.106383 0.000000 1.0
|
||||
0.102837 0.102837 0.000000 1.0
|
||||
0.099291 0.099291 0.000000 1.0
|
||||
0.095745 0.095745 0.000000 1.0
|
||||
0.092199 0.092199 0.000000 1.0
|
||||
0.088652 0.088652 0.000000 1.0
|
||||
0.085106 0.085106 0.000000 1.0
|
||||
0.081560 0.081560 0.000000 1.0
|
||||
0.078014 0.078014 0.000000 1.0
|
||||
0.074468 0.074468 0.000000 1.0
|
||||
0.070922 0.070922 0.000000 1.0
|
||||
0.067376 0.067376 0.000000 1.0
|
||||
0.063830 0.063830 0.000000 1.0
|
||||
0.060284 0.060284 0.000000 1.0
|
||||
0.056738 0.056738 0.000000 1.0
|
||||
0.053191 0.053191 0.000000 1.0
|
||||
0.049645 0.049645 0.000000 1.0
|
||||
0.046099 0.046099 0.000000 1.0
|
||||
0.042553 0.042553 0.000000 1.0
|
||||
0.039007 0.039007 0.000000 1.0
|
||||
0.035461 0.035461 0.000000 1.0
|
||||
0.031915 0.031915 0.000000 1.0
|
||||
0.028369 0.028369 0.000000 1.0
|
||||
0.024823 0.024823 0.000000 1.0
|
||||
0.021277 0.021277 0.000000 1.0
|
||||
0.017730 0.017730 0.000000 1.0
|
||||
0.014184 0.014184 0.000000 1.0
|
||||
0.010638 0.010638 0.000000 1.0
|
||||
0.007092 0.007092 0.000000 1.0
|
||||
0.003546 0.003546 0.000000 1.0
|
||||
0.000000 0.000000 0.000000 1.0
|
||||
4
test/python/w90_convert/SrVO3_col_band.labelinfo.dat
Normal file
4
test/python/w90_convert/SrVO3_col_band.labelinfo.dat
Normal file
@ -0,0 +1,4 @@
|
||||
G 1 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
||||
X 101 0.8140161212 0.5000000000 0.0000000000 0.0000000000
|
||||
M 201 1.6280322423 0.5000000000 0.5000000000 0.0000000000
|
||||
G 342 2.7792248809 0.0000000000 0.0000000000 0.0000000000
|
||||
Binary file not shown.
Binary file not shown.
Loading…
Reference in New Issue
Block a user